ergo
BasisInfoStruct Member List

This is the complete list of members for BasisInfoStruct, including all inherited members.

addBasisfuncsForAtomList(const Atom *atomList, int noOfAtoms, const basisset_info &basissetDefault, int noOfRanges, const basis_set_range_struct *rangeList, const IntegralInfo &integralInfo, int print_raw, int do_normalization, int skip_sort_shells)BasisInfoStruct
addBasisfuncsForMolecule(const Molecule &molecule, const char *basisset_filename_default, int noOfRanges, const BasissetNameRange *rangeList, const IntegralInfo &integralInfo, int print_raw, int do_normalization, int skip_sort_shells)BasisInfoStruct
addBasisfuncsForPoint(ergo_real x, ergo_real y, ergo_real z, int shellType, ergo_real exponent, const IntegralInfo &integralInfo, int print_raw, int do_normalization, int skip_sort_shells)BasisInfoStruct
assign_from_buffer(char const *dataBuffer, size_t const bufferSize)BasisInfoStruct
basisFuncListBasisInfoStruct
BasisInfoStruct(int use_6_d_funcs_=0)BasisInfoStruct
BasisInfoStruct(const BasisInfoStruct &b)BasisInfoStruct
get_basis_funcs()BasisInfoStruct
get_size() constBasisInfoStruct
getNoOfBasisFuncsForAtomType(const basisset_info &basisset, const IntegralInfo &integralInfo, int atomCharge, int use_6_d_funcs)BasisInfoStructstatic
getSimplePrimitivesAll(const IntegralInfo &integralInfo)BasisInfoStruct
noOfBasisFuncsBasisInfoStruct
noOfShellsBasisInfoStruct
noOfSimplePrimitivesBasisInfoStruct
normalizeShells(const IntegralInfo &integralInfo)BasisInfoStruct
permuteShells(const int *shellMap, const IntegralInfo &ii) constBasisInfoStruct
shellListBasisInfoStruct
simplePrimitiveListBasisInfoStruct
use_6_d_funcsBasisInfoStruct
write_to_buffer(char *dataBuffer, size_t const bufferSize) constBasisInfoStruct
~BasisInfoStruct()BasisInfoStruct